1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine

C29H29F7N4O3S — CID 174556930

About 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine

1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine (PubChem CID 174556930) has the molecular formula C29H29F7N4O3S and a molecular weight of 646.63 g/mol. Its IUPAC name is 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
• PubChem CID: 174556930
• Molecular Formula: C29H29F7N4O3S
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.18
• IUPAC Name: 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(N(C)S(=O)O)c(F)c1
• InChI: InChI=1S/C29H29F7N4O3S/c1-18(19-4-10-25(24(30)15-19)38(2)44(42)43)27(41)37-17-20-3-5-22(29(34,35)36)16-26(20)40-13-11-39(12-14-40)23-8-6-21(7-9-23)28(31,32)33/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,37,41)(H,42,43)
• InChIKey: UKMPJXXOEOZKGS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine?

The IUPAC name of 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine (CID 174556930) is 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine.

What is the SMILES notation for 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine?

The canonical SMILES for 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(N(C)S(=O)O)c(F)c1.

What is the InChIKey of 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine?

The InChIKey is UKMPJXXOEOZKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7N4O3S/c1-18(19-4-10-25(24(30)15-19)38(2)44(42)43)27(41)37-17-20-3-5-22(29(34,35)36)16-26(20)40-13-11-39(12-14-40)23-8-6-21(7-9-23)28(31,32)33/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,37,41)(H,42,43).

What are the key properties of 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine?

1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 646.63 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 174556930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).